Books

Oganov A.R. (Editor). Modern Methods of Crystal Structure Prediction. WileyVCH, Berlin. ISBN: 9783527409396. (2010)

Papers in Refereed Journals using USPEX
2016
Y. Zhao, S. Zeng, J. Ni,
“Superconductivity in twodimensional boron allotropes,”
Phys. Rev. B, vol. 93, 014502, 2016.
H. Zhang, X. Jin, Y. Lv, Q. Zhuang, Y. Li, K. Bao, D. Li, B. Liu, T. Cui,
“Pressureinduced Phase Transition of Stannane: A New Layered Structure,”
RSC Adv., vol. 6, pp. 1045610461, 2016.
X.X. Yu, C. R. Weinberger, G. B. Thompson,
“Ab initio investigations of the phase stability in group IVB and VB transition metal carbides,” Comput. Mater. Sci., vol. 112, pp. 318326, 2016.
N. Xu, J. F. Li, B. L. Huang, B. L. Wang,
“A new family of sp3hybridized carbon phases.”
Chin. Phys. B , vol. 25, 016103, 2016.
B. A. Steele, I. I. Oleynik, “Sodium pentazolate: A nitrogen rich high energy density material,”
Chem. Phys. Lett., vol. 643, pp. 2126, 2016.
Y. F. Li, Z. P. Liu,
“Structure and water oxidation activity of 3d metal oxides,”
Wiley Interdiscip Rev. Comput. Mol. Sci., vol. 6, pp. 4764, 2016.
Y. Liu, D. Duan, F. Tian, C. Wang, Y. Ma, D. Li, X. Huang, B. Liu, T. Cui,
“Stability and properties of the RuH system at high pressure,”
Phys. Chem. Chem. Phys., vol. 18, pp. 15161520, 2016.
D. Kurzydlowski, P. ZaleskiEjgierd,
“Highpressure stabilization of argon fluorides,”
Phys. Chem. Chem. Phys., vol. 18, pp. 23092313, 2016.
A. J. Jackson, D. Tiana, A. Walsh,
“A universal chemical potential for sulfur vapours,”
Chem. Sci., vol. 7, pp. 10821092, 2016.
Y. N. Heit, K. D. Nanda,G. J. O. Beran,
“Predicting finitetemperature properties of crystalline carbon dioxide from first principles with quantitative accuracy,”
Chem. Sci., vol. 7, pp. 246255, 2016.
S. N. Wang, A. R. Oganov, G. Q. Qian, Q. Zhu, H. F. Dong, M. M. Davari Esfahani,
“Novel superhard BCO phases predicted from first principles,”
Phys. Chem. Chem. Phys., vol. 18, pp. 18591863, 2016.
Q. Zhu, A. R. Oganov, Q. F. Zeng, X. F. Zhou,
“Structure prediction and its applications in computational materials design,”
Chem. Model, vol. 12, pp. 219248, 2016.
G. Saleh, A. R. Oganov,
“Alkali Subhalides: High pressure stability and interplay between metallic and ionic bonds,”
Phys. Chem. Chem. Phys., vol. 18, pp. 28402849, 2016.
X. H. Yu, A. R. Oganov, I. A. Popov, G. R. Qian, I. A. Boldyrev,
“Antiferromagnetic stabilization in Ti8O12 cluster,”
Angew. Chem. Int. Ed., vol. 55, 1699, 2016.
O. Potzel, “Theoretical Investigations of the Ternary Compound LaUN3,” J. Solid State Chem., vol. 233, pp. 484491, 2016.
2015
H. Zhang, X. Jin, Y. Lv, Q. Zhuang, Y. Liu, Q. Lv, D. Li, K. Bao, B. Liu, T. Cui,
“A novel stable hydrogenrich SnH8 under high pressure,”
RSC Adv., vol. 5, pp. 1045610461, 2015.
Zhai, J.; Wan, A.; Wu, W.,
“A review on the structure of coldcompressed graphite phase,”
Mod. Phys. Lett. B, vol. 29, 1530011, 2015.
R. Li, Q. Xie, X. Cheng, D. Li, Y. Li, X. Q. Chen,
“Firstprinciples study of the largegap threedimensional topological insulators M3Bi2 (M= Ca, Sr, Ba),”
Phys. Rev. B, vol. 92, 205130, 2015.
B. Antonio, J. Thomas,
“Superconductivity above the lowest Earth temperature in pressurized sulfur hydride,”
EPL, vol. 112, 37001, 2015.
H. Y. Niu, A. R. Oganov, X. Q. Chen, D. Z. Li,
“Novel stable compounds in the MgSiO system under exoplanet pressures and their implications in planetary science,”
Sci. Rep., vol. 5, 18347, 2015.
S. S. Lobanov, Q. Zhu, N. Holtgrewe, C. Prescher, V. B. Prakapenka, A. R. Oganov,
“Stable magnesium peroxide at high pressure,”
Sci. Rep., vol. 5, 13582, 2015.
Y. Q. Shen, A. R. Oganov, G. R. Qian, J. Zhang, H. F. Dong, Q. Zhu, Z. H. Zhou,
“Novel lithiumnitrogen compounds at ambient and high pressures,”
Sci. Rep., vol. 5, 14204, 2015.
P. C. Chen, N. Wang, A. R. Oganov, W. H. Duan,
“Effects of ferroelectric polarization on surface phase diagram: evolutionary algorithm study of BaTiO3(001) surface,”
Phys. Rev. B, vol. 92, 085432, 2015.
A. F. Goncharov, N. Holtgrewe, G. R. Qian, C. H. Hu , A. R. Oganov, M. Somayazulu, E. Stavrou, C. J. Pickard, A. Berlie, F. Yen, M. Mahmood, S. S. Lobanov, Z. Konopkova, V. B. Prakapenka,
“The backbone NxH compounds at high pressures,”
J. Chem. Phys., vol. 142, 214308, 2015.
A. J. Mannix, X.F. Zhou, B. Kiraly, J. D. Wood, D. Alducin, B. D. Myers, X. Liu, B. L. Fisher, U. Santiago, J. R. Guest, M. J. Yacaman, A. Ponce, A. R. Oganov,
M. C. Hersam, N. P. Guisinger, “Synthesis of borophenes: Anisotropic, twodimensional boron polymorphs,” Science, vol. 350, 1513, 2015.
H. Kohlmann, M. Vasseur, A. Sayede, G. Lefevre, J. M. Sander, S. Doyle,
“Crystal structure and hydrogenation properties of Pd5As.”
J. Alloys Compd., 2015.
R. Li, Q. Xie, X. Cheng, D. Li, Y. Li, X.Q. Chen,
“Firstprinciples study of the largegap threedimensional topological insulators M3Bi2 (M= Ca, Sr, Ba),”
Phys. Rev. B, vol. 92, 2015.
M. Fernandez, A. S. Barnard,“Identification of Nanoparticle Prototypes and Archetypes,” ACS nano, 2015.
H. Zhang, X. Jin, Y. Lv, Q. Zhuang, Q. Lv, Y. Liu, K. Bao, D. Li, B. Liu, T. Cui, T,
“Investigation of stable germane structures under highpressure,”
Phys. Chem. Chem. Phys. vol. 17, pp. 2763027635, 2015.
E. Vallejo, D. Olguín,
“New metastable phases in a trititanium pentoxide compound,” Mater. Res., vol. 2, 126101, 2015.
B. A. Steele, I. I. Oleynik, “New phase of ammonium nitrate: A monoclinic distortion of ANIV,” J. Chem. Phys., vol. 143, 234705, 2015.
E. M. Chris, K. Walter, “Predicting complex mineral structures using genetic algorithms,” J. Phys. Condens. Matter., vol. 42, 425201, 2015.
Y. Liu, D. Duan, F. Tian, C. Wang, G. Wu, Y. Ma, H. Yu, D. Li, B. Liu, T. Cui,
“Prediction of stoichiometric PoHn compounds: crystal structures and properties,” RSC Adv., vol. 5, pp. 103445103450, 2015.
S. Yu, X. Jia, G. Frapper, D. Li, A. R. Oganov, Q. Zeng, L. Zhang,
“Pressuredriven formation and stabilization of superconductive chromium hydrides,” Sci. Rep., vol. 5, 17764, 2015.
Y. Liu, D. Duan, F. Tian, H. Liu, C. Wang, X. Huang, D. Li, Y. Ma, B. Liu, T. Cui, “PressureInduced Structures and Properties in Indium Hydrides,” Inorg. Chem., vol. 54, pp. 99249928 2015.
B. Zheng, M. Zhang, S. Chang, Y. Zhao, H.G. Luo, “Shearinduced Structural Transformation for Tetragonal BC4,” J. Phys. Chem. C, 2015.
Y. Lin, T. A. Strobel, R. E. Cohen, “Structural diversity in lithium carbides,” Phys. Rev. B, vol. 92, 214106, 2015.
K. Dhaka, D. Bandyopadhyay, “Study of the electronic structure, stability and magnetic quenching of CrGen (n = 117) clusters: a density functional investigation,”
RSC Adv., vol. 5, pp. 8300483012, 2015.
W.F. Guo, L.S. Wang, Z.P. Li, M.R. Xia, F.M. Gao, “UrtraHard Bonds in PCarbon Stronger than Diamond,”
Chin. Phys. Lett., vol. 32, 096201, 2015.
J. Zhang, A. R. Oganov, X. Li, K. H. Xue, Z. Wang, Z., H. Dong, “Pressureinduced novel compounds in the HfO system from firstprinciples calculations,”
Phys. Rev. B, vol. 92, 184104, 2015
D. Li, A. R. Oganov, X. Dong, X. F. Zhou, Q. Zhu, G. Qian, H. Dong, “Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity,”
Sci. Rep. vol.5, 16311, 2015.
C. Xie, A. R. Oganov, D. Dong, N. Liu, D. Li, T. T. Debela, “Rational design of inorganic dielectric materials with expected permittivity,”
Sci. Rep. vol., 5, 16769, 2015.
S. Yu, X. Jia, G. Frapper, D. Li, A. R. Oganov, Q. Zeng, L. Zhang, “Pressuredriven formation and stabilization of superconductive chromium hydrides,”
Sci. Rep. vol., 5, 17764, 2015.
Y. Wang, F. Tian, Y. Lv, D. Li, D. Duan, X. Sha, Y. Liu, Z. Zhao, T. Yang, B. Liu,
“Crystal structures and properties of nitrogen oxides under high pressure,” RSC Adv., vol. 5, pp. 103373103379, 2015.
F. Peng, Y. Han, H. Liu, Y. Yao, “Exotic stable cesium polynitrides at high pressure,” Sci. Rep., vol. 5, 2015.
X.B. Li, S.Y. Xie, H. Zheng, W. Q. Tian, H.B. Sun, “Boron based twodimensional crystals: theoretical design, realization proposal and applications,” Nanoscale, vol. 7, pp. 1886318871, 2015.
Y. ChuckHou, Y.; B. Turan; K. Gabriel, “Guided design of copper oxysulfide superconductors,” EPL, vol. 111, pp. 17002, 2015.
A. Bouibes, A. Zaoui, “Investigating new polyphorms of Zn–O from variable composition,” Solid State Commun., vol. 220, pp. 3638, 2015.
G. Harikrishnan, K. Ajith, S. Chandra, M. Valsakumar, “Evolutionary algorithm based structure search for hard ruthenium carbides,” Model. Simul. Mater. Sci. Eng., vol. 23, pp. 085006, 2015.
M. Marqués, A. MoralesGarcía, J. M. Menéndez, V. G. Baonza, J. M. Recio, “A novel crystalline SiCO compound,” Phys. Chem. Chem. Phys., vol. 17, pp. 2505525060, 2015.
D. Mukherjee, B. Sahoo, K. Joshi, S. C. Gupta, “High pressure phase transition in Zr–Ni binary system: A first principle study,” J. Alloy Compd., vol. 648, pp. 951957, 2015.
T. Pavloudis, M. Zervos, P. Komninou, J. Kioseoglou, “Abinitio electronic structure calculations and properties of [SixSn1−x]3N4 ternary nitrides,” Thin Solid Films, 2015.
J. Wang, N. Umezawa, H. Hosono, “Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications,” Adv. Energy Mater., 2015.
L.M Yang, I. A. Popov, T. Frauenheim, A. I. Boldyrev, T. Heine, V. Bačić, E. Ganz, “Revealing unusual chemical bonding in planar hypercoordinate Ni2Ge and quasiplanar Ni2Si twodimensional crystals,” Phys. Chem. Chem. Phys., vol. 17, pp. 2604326048, 2015.
R. Yu, H. Hojo, T. Watanuki, M. Mizumaki, T. Mizokawa, K. Oka, H. Kim, A. Machida, K. Sakaki, Y. Nakamura, “Melting of Pb charge glass and simultaneous PbCr charge transfer in PbCrO3 as the origin of volume collapse,” J. Am. Chem. Soc., vol. 137, pp 12719–12728, 2015.
P. N. Gavryushkin, Z. I. Popov, K. D. Litasov, and A. Gavryushkin, “Unbiased crystal structure prediction of NiSi under high pressure,” J. Appl. Crystallogr., vol. 48, pp. 906–908, 2015.
A. Bouibes and A. Zaoui, “A route to possible civil engineering materials: the case of highpressure phases of lime,” Sci. Rep., vol. 5, 12330, 2015.
T. F. T. Cerqueira, S. Lin, M. Amsler, S. Goedecker, S. Botti, and M. A. L. Marques, “Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction,” Chem. Mater., vol. 27, pp. 4562–4573, 2015.
X. Huang, D. Duan, X. Li, F. Li, Y. Huang, G. Wu, Y. Liu, Q. Zhou, B. Liu, and T. Cui, “Highpressure polymorphism as a step towards high density structures of LiAlH4,” Appl. Phys. Lett., vol. 107, 4, 2015.
P. B. Jensen, A. Bialy, D. Blanchard, S. Lysgaard, A. K. Reumert, U. J. Quaade, and T. Vegge, “Accelerated DFTBased Design of Materials for Ammonia Storage,” Chem. Mater., vol. 27, pp. 4552–4561, 2015.
Y. Liu, D. Duan, X. Huang, F. Tian, D. Li, X. Sha, C. Wang, H. Zhang, T. Yang, B. Liu, and T. Cui, “Structures and Properties of Osmium Hydrides under Pressure from First Principle Calculation,” J. Phys. Chem. C, vol. 119, pp. 15905–15911, 2015.
R. Ma, V. Sharma, A. F. Baldwin, M. Tefferi, I. Offenbach, M. Cakmak, R. Weiss, Y. Cao, R. Ramprasad, and G. A. Sotzing, “Rational design and synthesis of polythioureas as capacitor dielectrics,” J. Mater. Chem. A, vol. 3, pp. 14845–14852, 2015.
M. A. Neumann, J. van de Streek, F. P. A. Fabbiani, P. Hidber, and O. Grassmann, “Combined crystal structure prediction and highpressure crystallization in rational pharmaceutical polymorph screening,” Nat. Commun., vol. 6, 2015.
B. C. Revard, W. W. Tipton, and R. G. Hennig, “Structure and Stability Prediction of Compounds with Evolutionary Algorithms,” in Prediction and Calculation of Crystal Structures: Methods and Applications, vol. 345, pp. 181–222, 2014.
X. Sha, F. Tian, D. Li, D. Duan, B. Chu, Y. Liu, B. Liu, and T. Cui, “Ab initio investigation of CaOZnO alloys under high pressure,” Sci. Rep., vol. 5, 11003, 2015.
M. K. Singh and V. S. Tiwari, “Uncovering the Mode of Action of Solvent and Additive Controlled Crystallization of Urea Crystal: A MolecularScale Study,” Cryst. Growth Des., vol. 15, pp. 3220–3234, 2015.
Y. Wang, H. Wang, J. S. Tse, T. Iitaka, and Y. Ma, “Structural morphologies of highpressure polymorphs of strontium hydrides,” Phys. Chem. Chem. Phys., vol. 17, pp. 19379–19385, 2015.
N. Xu, J.F. Li, B.L. Huang, and B.L. Wang, “Lowtemperature phase transformation from nanotube to sp(3) superhard carbon phase,” Chinese Phys. B, vol. 24, 2015.
L.M. Yang, T. Frauenheim, and E. Ganz, “The new dimension of silver,” Phys. Chem. Chem. Phys., vol. 17, pp. 19695–19699, 2015.
S.F. Zhang, X.K. Chen, J.X. Fan, and A.M. Ren, “Rational design of bioinspired highperformance ambipolar organic semiconductor materials based on indigo and its derivatives,” Org. Electron., vol. 24, pp. 12–25, 2015.
X. Yu, A. R. Oganov, I. A. Popov, and A. I. Boldyrev, “dAO spherical aromaticity in Ce6O8,” J. Comput. Chem., vol. 1361413, 2015.
Z. Wang, X.F. Zhou, X. Zhang, Q. Zhu, H. Dong, M. Zhao, and A. R. Oganov, “Phagraphene: A LowEnergy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones,” Nano Lett., 2015.
Q. Zhu, A. R. Oganov, A. O. Lyakhov, and X. Yu, “Generalized evolutionary metadynamics for sampling the energy landscapes and its applications,” Phys. Rev. B, vol. 92, 2015.
J. Zhang, A. R. Oganov, X. Li, H. Dong, and Q. Zeng, “Novel compounds in the ZrO system, their crystal structures and mechanical properties,” Phys. Chem. Chem. Phys., vol. 17, pp. 17301–17310, 2015.
Z. Zeng, Q. Zeng, N. Liu, A. R. Oganov, Q. Zeng, Y. Cui, and W. L. Mao, “A Novel Phase of Li15Si4 Synthesized under Pressure,” Adv. Energy Mater., vol. 5, 2015.
H. Sharma, V. Sharma, and H. Tran Doan, “Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation,” Phys. Chem. Chem. Phys., vol. 17, pp. 18146–18151, 2015.
S. S. Naghavi, Y. Crespo, R. Martonak, and E. Tosatti, “Highpressure layered structure of carbon disulfide,” Phys. Rev. B, vol. 91, 2015.
Y. Liu, X. Huang, D. Duan, F. Tian, H. Liu, D. Li, Z. Zhao, X. Sha, H. Yu, H. Zhang, B. Liu, and T. Cui, “Firstprinciples study on the structural and electronic properties of metallic HfH2 under pressure,” Sci. Rep., vol. 5, 11381, 2015.
D. Liu, X. Dai, X. Wen, G. Qin, and X. Meng, “Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary MgX (X = Sn, Y, Sc, Ag) alloys,” Comput. Mater. Sci., vol. 106, pp. 180–187, 2015.
A. F. Goncharov, N. Holtgrewe, G. Qian, C. Hu, A. R. Oganov, M. Somayazulu, E. Stavrou, C. J. Pickard, A. Berlie, F. Yen, M. Mahmood, S. S. Lobanov, Z. Konopkova, and V. B. Prakapenka, “Backbone NxH compounds at high pressures,” J. Chem. Phys., vol. 142, 2015.
P. N. Gavryushkin, Z. I. Popov, K. D. Litasov, and A. Gavryushkin, “Unbiased crystal structure prediction of NiSi under high pressure,” J. Appl. Crystallogr., vol. 48, pp. 906–908, 2015.
B. Chu, D. Li, F. Tian, D. Duan, X. Sha, Y. Lv, H. Zhang, B. Liu, and T. Cui, “Structural, mechanical, and electronic properties of Rh2B and RhB2: firstprinciples calculations,” Sci. Rep., vol. 5, 10500, 2015.
M. C. Abramo, C. Caccamo, D. Costa, P. V Giaquinta, G. Malescio, G. Munao, and S. Prestipino, “On the determination of phase boundaries via thermodynamic integration across coexistence regions,” J. Chem. Phys., vol. 142, 2015.
P. G. Hou, F. B. Tian, D. Li, Z. L. Zhao, D. F. Duan, H. D. Zhang, X. J. Sha, B. B. Liu, and T. Cui, “Ab initio study of germaniumhydride compounds under high pressure,” Rsc Adv., vol. 5, pp. 19432–19438, 2015.
B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Prediction of new high pressure structural sequence in thorium carbide: A first principles study,” J. Appl. Phys., vol. 117, 2015.
O. Kohulak, R. Martonak, and E. Tosatti, “Highpressure structure, decomposition, and superconductivity of MoS2,” Phys. Rev. B, vol. 91, 2015.
X. Y. Cheng, R. H. Li, D. Z. Li, Y. Y. Li, and X. Q. Chen, “Stable compositions and structures in the NaBi system,” Phys. Chem. Chem. Phys., vol. 17, pp. 6933–6947, 2015.
H. M. Jaeger, “Celebrating Soft Matter’s 10th Anniversary: Toward jamming by design,” Soft Matter, vol. 11, pp. 12–27, 2015.
D. F. Duan, X. L. Huang, F. B. Tian, D. Li, H. Y. Yu, Y. X. Liu, Y. B. Ma, B. B. Liu, and T. Cui, “Pressureinduced decomposition of solid hydrogen sulfide,” Phys. Rev. B, vol. 91, 2015.
A. Bilic, J. D. Gale, M. A. Gibson, N. Wilson, and K. McGregor, “Prediction of novel alloy phases of Al with Sc or Ta,” Sci. Rep., vol. 5, 9909, 2015. J. ContrerasGarcia, M. Marques, J. M. Menendez, and J. M. Recio, “From ELF to Compressibility in Solids,” Int. J. Mol. Sci., vol. 16, pp. 8151–8167, 2015. X. Dong, M. Hu, J. L. He, Y. J. Tian, and H. T. Wang, “A new phase from compression of carbon nanotubes with anisotropic Dirac fermions,” Sci. Rep., vol. 5, 10713, 2015. D. F. Duan, X. L. Huang, F. B. Tian, D. Li, H. Y. Yu, Y. X. Liu, Y. B. Ma, B. B. Liu, and T. Cui, “Pressureinduced decomposition of solid hydrogen sulfide,” Phys. Rev. B, vol. 91, 2015. C. Z. Fan and J. Li, “Firstprinciples investigation of novel polymorphs of Mg2C,” Phys. Chem. Chem. Phys., vol. 17, pp. 12970–12977, 2015. Y. L. Guo, W. J. Qiu, X. Z. Ke, P. Huai, C. Cheng, H. Han, C. L. Ren, and Z. Y. Zhu, “A new phase of ThC at high pressure predicted from a firstprinciples study,” Phys. Lett. A, vol. 379, pp. 1607–1611, 2015. J. J. Hamlin, “Superconductivity in the metallic elements at high pressures,” Phys. CSuperconductivity Its Appl., vol. 514, pp. 59–76, 2015. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Prediction of new high pressure structural sequence in thorium carbide: A first principles study,” J. Appl. Phys., vol. 117, 2015. A. Shamp, P. Saitta, and E. Zurek, “Theoretical predictions of novel potassium chloride phases under pressure,” Phys. Chem. Chem. Phys., vol. 17, pp. 12265–12272, 2015. Z. L. Zhao, K. Bao, D. F. Duan, F. B. Tian, Y. P. Huang, H. Y. Yu, Y. X. Liu, B. B. Liu, and T. Cui, “The low coordination number of nitrogen in hard tungsten nitrides: a firstprinciples study,” Phys. Chem. Chem. Phys., vol. 17, pp. 13397–13402, 2015.
Y.L. Li, S.N. Wang, A. R. Oganov, H. Gou, J. S. Smith, and T. a. Strobel, “Investigation of exotic stable calcium carbides using theory and experiment,” Nat. Commun., vol. 6, no. May, p. 6974, 2015.
Z. Zeng, Q. Zeng, N. Liu, A. R. Oganov, Q. Zeng, Y. Cui, and W. L. Mao, “A Novel Phase of Li15Si4 Synthesized under Pressure,” Adv. Energy Mater., p. n/a–n/a, 2015. H. Dong, A. R. Oganov, Q. Zhu, and G.R. Qian, “The phase diagram and hardness of carbon nitrides,” Sci. Rep., vol. 5, 9870, 2015. E. V Alexandrov, A. P. Shevchenko, A. A. Asiri, and V. A. Blatov, “New knowledge and tools for crystal design: local coordination versus overall network topology and much more,” CrystEngComm, vol. 17, pp. 2913–2924, 2015. X. Y. Cheng, R. H. Li, D. Z. Li, Y. Y. Li, and X. Q. Chen, “Stable compositions and structures in the NaBi system,” Phys. Chem. Chem. Phys., vol. 17, pp. 6933–6947, 2015. X. Dong and C. Z. Fan, “Rich stoichiometries of stable CaBi system: Structure prediction and superconductivity,” Sci. Rep., vol. 5, 9326, 2015. J. George, C. Reimann, V. L. Deringer, T. Bredow, and R. Dronskowski, “On the DFT Ground State of Crystalline Bromine and Iodine,” ChemPhysChem, vol. 16, pp. 728–732, 2015. P. G. Hou, F. B. Tian, D. Li, Z. L. Zhao, D. F. Duan, H. D. Zhang, X. J. Sha, B. B. Liu, and T. Cui, “Ab initio study of germaniumhydride compounds under high pressure,” Rsc Adv., vol. 5, pp. 19432–19438, 2015. Y. Liu, A. R. Oganov, S. N. Wang, Q. Zhu, X. Dong, and G. Kresse, “Prediction of new thermodynamically stable aluminum oxides,” Sci. Rep., vol. 5, 9518, 2015. D. Ludeker and G. Brunklaus, “NMR crystallography of ezetimibe cocrystals,” Solid State Nucl. Magn. Reson., vol. 65, pp. 29–40, 2015. V. Mlinar, “Utilization of inverse approach in the design of materials over nano to macroscale,” Ann. Phys., vol. 527, pp. 187–204, 2015. H. N. Sharma, V. Sharma, A. B. Mhadeshwar, and R. Ramprasad, “Why Pt Survives but Pd Suffers From SOx Poisoning?,” J. Phys. Chem. Lett., vol. 6, pp. 1140–1148, 2015. C. S. Xu, B. Xu, Y. R. Yang, H. F. Dong, A. R. Oganov, S. Y. Wang, W. H. Duan, B. L. Gu, and L. Bellaiche, “Prediction of a stable postpostperovskite structure from first principles,” Phys. Rev. B, vol. 91, 2015. S. Y. Yu, Q. F. Zeng, A. R. Oganov, G. Frapper, and L. T. Zhang, “Phase stability, chemical bonding and mechanical properties of titanium nitrides: a firstprinciples study,” Phys. Chem. Chem. Phys., vol. 17, pp. 11763–11769, 2015. H. D. Zhang, X. L. Jin, Y. Z. Lv, Q. Zhuang, Y. X. Liu, Q. Q. Lv, K. Bao, D. Li, B. B. Liu, and T. Cui, “Hightemperature Superconductivity in compressed Solid Silane,” Sci. Rep., vol. 5, 8845, 2015. X. Z. Zhang, E. J. Zhao, and Z. J. Wu, “Prediction of new high pressure phase of TaB3: Firstprinciples,” J. Alloys Compd., vol. 632, pp. 37–43, 2015. L. G. Zhu, J. Zhou, Z. L. Guo, and Z. M. Sun, “Realization of a reversible switching in TaO2 polymorphs via Peierls distortion for resistance random access memory,” Appl. Phys. Lett., vol. 106, 2015.
Q. Zhu, A. R. Oganov, and Q. F. Zeng, “Formation of Stoichiometric CsFn Compounds,” Sci. Rep., vol. 5, 7875, 2015.
T. Ishikawa, T. Oda, N. Suzuki, and K. Shimizu, “Review on distorted facecentered cubic phase in yttrium via genetic algorithm,” High Press. Res., vol. 35, pp. 37–41, 2015.
J. Li and C. Z. Fan, “Novel metastable compounds in the ZrB system: an ab initio evolutionary study,” Phys. Chem. Chem. Phys., vol. 17, pp. 1180–1188, 2015.
R. Hausbrand, G. Cherkashinin, H. Ehrenberg, M.Groting, K. Albe, C. Hess, and W. Jaegermann, “Fundamental degradation mechanisms of layered oxide Liion battery cathode materials: Methodology, insights and novel approaches,” Mater. Sci. Eng. BAdvanced Funct. SolidState Mater., vol. 192, pp. 3–25, 2015.
I. A. Baburin, D. M. Proserpio, V. A. Saleev, and A. V Shipilova, “From zeolite nets to sp(3) carbon allotropes: a topologybased multiscale theoretical study,” Phys. Chem. Chem. Phys., vol. 17, pp. 1332–1338, 2015.
M. Sun, Y. H. Yin, and Z. K. Pang, “Predicted new structures of polymeric nitrogen under 100600 GPa,” Comput. Mater. Sci., vol. 98, pp. 399–404, 2015.
P. G. Hou, X. S. Zhao, F. B. Tian, D. Li, D. F. Duan, Z. L. Zhao, B. H. Chu, B. B. Liu, and T. Cui, “High pressure structures and superconductivity of AlH3(H2) predicted by first principles,” Rsc Adv., vol. 5, pp. 5096–5101, 2015.
D. W. Zhou, C. Y. Pu, C. Z. He, F. W. Zhang, C. Lu, and G. Bao, “Pressureinduced phase transition of BiOF: novel twodimensional layered structures,” Phys. Chem. Chem. Phys., vol. 17, pp. 4434–4440, 2015.
2014
Q. Zhu, A. R. Oganov, and X.F. Zhou, “Crystal structure prediction and its application in Earth and materials sciences,” Top. Curr. Chem., vol. 345, pp. 223–256, 2014.
V. Sharma, C. Wang, R. G. Lorenzini, R. Ma, Q. Zhu, D. W. Sinkovits, G. Pilania, A. R. Oganov, S. Kumar, G. A. Sotzing, and others, “Rational design of all organic polymer dielectrics,” Nat. Commun., vol. 5, 2014.
B. H. Chu, D. Li, K. Bao, F. B. Tian, D. F. Duan, X. J. Sha, P. G. Hou, Y. X. Liu, H . D. Zhang, B. B. Liu, and T. Cui, “The crystal structure of IrB2: a firstprinciple calculation,” Rsc Adv., vol. 4, pp. 63442–63446, 2014.
K. Kotmool, T. Kaewmaraya, S. Chakraborty, J. Anversa, T. Bovornratanaraks, W. Luo, H. Y. Gou, P. C. Piquini, T. W. Kang, H. K. Mao, and R. Ahuja, “Revealing an unusual transparent phase of superhard iron tetraboride under high pressure,” Proc. Natl. Acad. Sci. U. S. A., vol. 111, pp. 17050–17053, 2014.
X. Y. Meng, D. Y. Liu, X. F. Dai, H. J. Pan, X. H. Wen, L. Zuo, and G. W. Qin, “Novel stable hard transparent conductors in TiO2TiC system: Design materials from scratch,” Sci. Rep., vol. 4, 7503, 2014.
R.Trivedi, K. Dhaka, and D. Bandyopadhyay, “Study of electronic properties, stabilities and magnetic quenching of molybdenumdoped germanium clusters: a density functional investigation,” Rsc Adv., vol. 4, pp. 64825–64834, 2014. Q. G. Wang, A. R. Oganov, Q. Zhu, and X. F. Zhou, “New Reconstructions of the (110) Surface of Rutile TiO2 Predicted by an Evolutionary Method,” Phys. Rev. Lett., vol. 113, 2014. Z. G. Zhang, H. Y. Liu, and M. Zhang, “Superhard sp(3) carbon allotrope: Ab initio calculations,” Epl, vol. 108, 2014.
B. H. Chu, D. Li, K. Bao, F. B. Tian, D. F. Duan, X. J. Sha, P. G. Hou, Y. X. Liu, H. D. Zhang, B. B. Liu, and T. Cui, “Ultrahard boronrich tantalum boride: Monoclinic TaB4,” J. Alloys Compd., vol. 617, pp. 660–664, 2014.
D. F. Duan, Y. X. Liu, F. B. Tian, D. Li, X. L. Huang, Z. L. Zhao, H. Y. Yu, B. B. Liu, W. J. Tian, and T. Cui, “Pressureinduced metallization of dense (H2S)(2)H2 with highTc superconductivity,” Sci. Rep., vol. 4, 6968, 2014. C. Z. Fan, Y. Jin, J. Li, and X. Dong, “A Novel Stable Binary BeB2 phase,” Sci. Rep., vol. 4, 6993, 2014. C. Z. Fan, J. Li, and L. M. Wang, “Phase transitions, mechanical properties and electronic structures of novel boron phases under highpressure: A firstprinciples study,” Sci. Rep., vol. 4, 6786, 2014. Z. X. Fang, J. Lin, R. Liu, P. Liu, Y. Li, X. Huang, K. N. Ding, L. X. Ning, and Y. F. Zhang, “Computational design of inorganic nonlinear optical crystals based on a genetic algorithm,” Crystengcomm, vol. 16, pp. 10569–10580, 2014. Z. M. Feng, C. S. Kim, A. Vijh, M. Armand, K. H. Bevan, and K. Zaghib, “Unravelling the role of Li2S2 in lithiumsulfur batteries: A first principles study of its energetic and electronic properties,” J. Power Sources, vol. 272, pp. 518–521, 2014. J. Li, X. Dong, Y. Jin, and C. Z. Fan, “Mechanical properties, electronic properties and phase stability of Mg under pressure: A firstprinciples study,” Int. J. Mod. Phys. B, vol. 28, 2014. Y. F. Li and A. Selloni, “Mosaic Texture and Double cAxis Periodicity of betaNiOOH: Insights from FirstPrinciples and Genetic Algorithm Calculations,” J. Phys. Chem. Lett., vol. 5, pp. 3981–3985, 2014. Y. L. Li, R. Ahuja, and H. Q. Lin, “Structural phase transition and metallization in compressed SrC2,” Chinese Sci. Bull., vol. 59, pp. 5269–5271, 2014. Y. M. Liu, M. C. Lu, and M. Zhang, “Firstprinciples study of a novel superhard sp(3) carbon allotrope,” Phys. Lett. A, vol. 378, pp. 3326–3330, 2014. G. S. Manyali, R. Warmbier, and A. Quandt, “Firstprinciples studies of the structural, electronic and optical properties of dinitrides CN2, SiN2 and GeN2,” Comput. Mater. Sci., vol. 95, pp. 706–711, 2014. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Structural, elastic, and lattice dynamic stability of yttrium selenide (YSe) under pressure: A first principle study,” J. Appl. Phys., vol. 116, 2014.
F. B. Tian, D. Li, D. F. Duan, C. B. Chen, Z. He, X. J. Sha, Z. L. Zhao, B. B. Liu, and T. Cui, “A theoretical investigation on phase transition and dissociation of ammonium bromide under high pressure,” Chinese Sci. Bull., vol. 59, pp. 5272–5277, 2014.
X. Wang, X. Y. Cheng, Y. T. Zhang, R. H. Li, W. W. Xing, P. C. Zhang, and X. Q. Chen, “Firstprinciples study of groundstate properties of U2Mo,” Phys. Chem. Chem. Phys., vol. 16, pp. 26974–26982, 2014. S. Y. Yu, Q. F. Zeng, A. R. Oganov, C. H. Hu, G. Frapper, and L. T. Zhang, “Exploration of stable compounds, crystal structures, and superconductivity in the BeH system,” Aip Adv., vol. 4, 2014. X. X. Yu, C. R. Weinberger, and G. B. Thompson, “Ab initio investigations of the phase stability in tantalum carbides,” Acta Mater., vol. 80, pp. 341–349, 2014. J. Zhang, Q. F. Zeng, A. R. Oganov, D. Dong, and Y. F. Liu, “High throughput exploration of ZrxSi1_Ox(2) dielectrics by evolutionary firstprinciples approaches,” Phys. Lett. A, vol. 378, pp. 3549–3553, 2014. X. F. Zhou, A. R. Oganov, X. Shao, Q. Zhu, and H. T. Wang, “Unexpected Reconstruction of the alphaBoron (111) Surface,” Phys. Rev. Lett., vol. 113, 2014. Q. Zhu, V. Sharma, A. R. Oganov, and R. Ramprasad, “Predicting polymeric crystal structures by evolutionary algorithms,” J. Chem. Phys., vol. 141, 2014.
C. Xie, Q. Zeng, A. R. Oganov, and D. Dong, “Discovering lowpermittivity materials: Evolutionary search for MgAl2O4 polymorphs,” Appl. Phys. Lett., vol. 105, p. 22907, 2014.
D.H. Wang, H.Y. Zhou, C.H. Hu, A. R. Oganov, Y. Zhong, and G.H. Rao, “BaC: a thermodynamically stable layered superconductor,” Phys. Chem. Chem. Phys., vol. 16, pp. 20780–20784, 2014.
Y. X. Liu, D. F. Duan, F. B. Tian, X. L. Huang, D. Li, Z. L. Zhao, X. J. Sha, B. H. Chu, H. D. Zhang, B. B. Liu, and T. Cui, “Crystal structures and properties of the CH4H2 compound under high pressure,” Rsc Adv., vol. 4, pp. 37569–37574, 2014.
D. F. Duan, X. L. Huang, C. B. Chen, F. B. Tian, K. Bao, D. Li, Y. X. Liu, H. Y. Yu, B. B. Liu, and T. Cui, “High pressure superconducting phase of BI3: an ab initio study,” Rsc Adv., vol. 4, pp. 32068–32074, 2014. C. M. Handley and J. Behler, “Next generation interatomic potentials for condensed systems,” Eur. Phys. J. B, vol. 87, p. 16, 2014. P. G. Hou, F. B. Tian, D. Li, B. H. Chu, Z. L. Zhao, B. B. Liu, and T. Cui, “Highpressure phase transition of MH3 (M: Er, Ho),” J. Chem. Phys., vol. 141, p. 6, 2014. M. Hu, J. He, Q. Wang, Q. Huang, D. Yu, Y. Tian, and B. Xu, “Covalentbonded graphyne polymers with high hardness,” J. Superhard Mater., vol. 36, pp. 257–269, 2014. G. S. Khaira, J. Qin, G. P. Garner, S. S. Xiong, L. Wan, R. Ruiz, H. M. Jaeger, P. F. Nealey, and J. J. de Pablo, “Evolutionary Optimization of Directed SelfAssembly of Triblock Copolymers on Chemically Patterned Substrates,” ACS Macro Lett., vol. 3, pp. 747–752, 2014. W. Luzny and W. Czarnecki, “Application of genetic algorithms to model the structure of molecular crystals,” Polimery, vol. 59, pp. 542–548, 2014. A. Munoz and M. FuentesCabrera, “Theoretical Ab Initio Calculations in OrderedVacancy Compounds at High Pressures,” in PressureInduced Phase Transitions in Ab2x4 Chalcogenide Compounds, vol. 189, pp. 185–210. S. S. Naghavi and E. Tosatti, “Crystal structure search and electronic properties of alkalidoped phenanthrene and picene,” Phys. Rev. B, vol. 90, p. 8, 2014. C. Y. Niu and J. T. Wang, “Threedimensional threeconnected tetragonal BN: Ab initio calculations,” Phys. Lett. A, vol. 378, pp. 2303–2307, 2014. H. Y. Niu, X. Q. Chen, W. J. Ren, Q. Zhu, A. R. Oganov, D. Z. Li, and Y. Y. Li, “Variablecomposition structural optimization and experimental verification of MnB3 and MnB4,” Phys. Chem. Chem. Phys., vol. 16, pp. 15866–15873, 2014. G. R. Qian, A. O. Lyakhov, Q. Zhu, A. R. Oganov, and X. Dong, “Novel Hydrogen Hydrate Structures under Pressure,” Sci. Rep., vol. 4, 5606, 2014. F. B. Tian, D. F. Duan, D. Li, C. B. Chen, X. J. Sha, Z. L. Zhao, B. B. Liu, and T. Cui, “Miscibility and ordered structures of MgOZnO alloys under high pressure,” Sci. Rep., vol. 4, 5759, 2014. M. Xiong, C. Z. Fan, Z. S. Zhao, Q. Q. Wang, J. L. He, D. L. Yu, Z. Y. Liu, B. Xu, and Y. J. Tian, “Novel threedimensional boron nitride allotropes from compressed nanotube bundles,” J. Mater. Chem. C, vol. 2, pp. 7022–7028, 2014. Z. L. Zhao, K. Bao, D. F. Duan, X. L. Jin, F. B. Tian, D. Li, B. B. Liu, and T. Cui, “Ideal stoichiometric technetium nitrides under pressure: A firstprinciples study,” J. Superhard Mater., vol. 36, pp. 288–295, 2014. Z. Zhao, S. B. Wang, A. R. Oganov, P. C. Chen, Z. X. Liu, and W. D. L. Mao, “Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure,” Phys. Rev. B, vol. 89, p. 6, 2014. Q. Zhu, O. D. Feya, S. E. Boulfelfel, and A. R. Oganov, “Metastable hostguest structure of carbon,” J. Superhard Mater., vol. 36, pp. 246–256, 2014. Y. N. Zhuravlev and V. M. Lisitsyn, “A Study of the Reactivity of Silver Azide Based on Calculations of the Band Properties within the Framework of Density Functional Theory,” Russ. J. Phys. Chem. B, vol. 8, pp. 117–125, 2014.
A. Bouibes and A. Zaoui, “Highpressure polymorphs of ZnCO3: Evolutionary crystal structure prediction,” Sci. Rep., vol. 4, 5172, 2014. S. E. Boulfelfel, D. Selli, and S. Leoni, “Novel Carbons: Habits and Oddities,” Zeitschrift Fur Anorg. Und Allg. Chemie, vol. 640, pp. 681–688, 2014. C. B. Chen, F. B. Tian, D. F. Duan, K. Bao, X. L. Jin, B. B. Liu, and T. Cui, “Pressure induced phase transition in MH2 (M = V, Nb),” J. Chem. Phys., vol. 140, 2014. X. Y. Cheng, X. Q. Chen, D. Z. Li, and Y. Y. Li, “Computational materials discovery: the case of the WB system,” Acta Crystallogr. Sect. CCrystal Struct. Commun., vol. 70, pp. 85–U50, 2014. M. Hu, X. Dong, Y. L. Pan, B. Xu, D. L. Yu, and J. L. He, “A metallic carbon consisting of helical carbon triangle chains,” J. PhysicsCondensed Matter, vol. 26, 2014. S. Jahn and P. M. Kowalski, “Theoretical Approaches to Structure and Spectroscopy of Earth Materials,” in Spectroscopic Methods in Mineralology and Materials Sciences, vol. 78, G. S. Henderson, D. R. Neuville, and R. T. Downs, Eds. 2014, pp. 691–743. C. Jiang and W. S. Jiang, “Pressure composition phase diagram of Ti C from first principles,” Phys. Status Solidi BBasic Solid State Phys., vol. 251, pp. 533–536, 2014. S. A. J. Kimber, A. Salamat, S. R. Evans, H. O. Jeschke, K. Muthukumar, M. Tomic, F. SalvatPujol, R. Valenti, M. V Kaisheva, I. Zizak, and T. Chatterji, “Giant pressureinduced volume collapse in the pyrite mineral MnS2,” Proc. Natl. Acad. Sci. U. S. A., vol. 111, pp. 5106–5110, 2014. D. Li, F. B. Tian, D. F. Duan, K. Bao, B. H. Chu, X. J. Sha, B. B. Liu, and T. Cui, “Mechanical and metallic properties of tantalum nitrides from firstprinciples calculations,” Rsc Adv., vol. 4, pp. 10133–10139, 2014. J. Li, C. Z. Fan, X. Dong, Y. Jin, and J. L. He, “Theoretical Investigation of the HighPressure Structure, Phase Transition, and Mechanical and Electronic Properties of Mg3N2,” J. Phys. Chem. C, vol. 118, pp. 10238–10247, 2014. P. Macchi, “Crystallographic Approaches for the Investigation of Molecular Materials: Structure Property Relationships and Reverse Crystal Engineering,” Chimia (Aarau)., vol. 68, pp. 31–37, 2014. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Pressure effect on elastic, lattice dynamic and superconducting behaviour of yttrium sulfide: A first principle study,” J. Appl. Phys., vol. 115, 2014. A. Singh, C. Majumder, and P. Sen, “Do Agn (up to n=8) clusters retain their identity on graphite? Insights from firstprinciples calculations including dispersion interactions,” J. Chem. Phys., vol. 140, 2014. H. D. Zhang, S. K. Zheng, X. L. Jin, S. Q. Jiang, Z. He, B. B. Liu, and T. Cui, “Crystal structure prediction and hydrogenbond symmetrization of solid hydrazine under high pressure: a firstprinciples study,” Acta Crystallogr. Sect. CCrystal Struct. Commun., vol. 70, pp. 112–117, 2014. J. Zhang, Z. Zeng, H. Q. Lin, and Y. L. Li, “Pressureinduced planar N6 rings in potassium azide,” Sci. Rep., vol. 4, 4358, 2014. Z. L. Zhao, K. Bao, D. Li, D. F. Duan, F. B. Tian, X. L. Jin, C. B. Chen, X. L. Huang, B. B. Liu, and T. Cui, “Nitrogen concentration driving the hardness of rhenium nitrides,” Sci. Rep., vol. 4, 4797, 2014. R. L. Zhou, B. Y. Qu, J. Dai, and X. C. Zeng, “Unraveling Crystalline Structure of HighPressure Phase of Silicon Carbonate,” Phys. Rev. X, vol. 4, 2014.
Z. Zhao, S. Wang, A. R. Oganov, P. Chen, Z. Liu, and W. L. Mao, “Tuning the crystal structure and electronic states of ${\text{Ag}}_{2}\text{Se}$: Structural transitions and metallization under pressure,” Phys. Rev. B, vol. 89, no. 18, p. 180102, May 2014.
T. a Strobel, O. O. Kurakevych, D. Y. Kim, Y. Le Godec, W. Crichton, J. Guignard, N. Guignot, G. D. Cody, and A. R. Oganov, “Synthesis of βMg2C3: A Monoclinic HighPressure Polymorph of Magnesium Sesquicarbide.,” Inorg. Chem., vol. 53, no. 13, pp. 7020–7, Jul. 2014.
H. Niu, X.Q. Chen, W. Ren, Q. Zhu, A. R. Oganov, D. Li, and Y. Li, “Variablecomposition structural optimization and experimental verification of MnB3 and MnB4.,” Phys. Chem. Chem. Phys., vol. 16, no. 30, pp. 15866–73, Jul. 2014.
Q. Zhu, V. Sharma, A. R. Oganov, and R. Ramprasad, “Predicting Polymeric Crystal Structures by Evolutionary Algorithms,” pp. 1–9, 2014.
W. Zhang and A. R. Oganov, “Stability of numerous novel potassium chlorides at high pressure,” no. i.
V. S. Baturin, S. V. Lepeshkin, N. L. Matsko, A. R. Oganov, and Y. a. Uspenskii, “Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen,” EPL (Europhysics Lett., vol. 106, no. 3, p. 37002, May 2014.
C. Xie, Q. Zeng, D. Dong, S. Gao, Y. Cai, and A. R. Oganov, “Firstprinciples calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4,” Phys. Lett. A, vol. 378, no. 26–27, pp. 1867–1870, May 2014.
Q. An, H. Xiao, W. A. Goddard, and X. Y. Meng, “Stability of NNO and NPO Nanotube Crystals,” J. Phys. Chem. Lett., vol. 5, pp. 485–489, 2014
S. Q. Hao, L. D. Zhao, C. Q. Chen, V. P. Dravid, M. G. Kanatzidis, and C. M. Wolverton, “Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in SrPbS System,” J. Am. Chem. Soc., vol. 136, pp. 1628–1635, 2014
H. Wang, K. A. LeBlanc, B. Gao, and Y. S. Yao, “Thermodynamic ground state of MgB6 predicted from first principles structure search methods,” J. Chem. Phys., vol. 140, p. 6, 2014
Y. C. Wang and Y. M. Ma, “Perspective: Crystal structure prediction at high pressures,” J. Chem. Phys., vol. 140, p. 11, 2014
A.R. Oganov, A.O. Lyakhov, Q. Zhu., Theory of Superhard Materials., Comprehensive Hard Materials. vol. 3, pp. 59–79, 2014
Y. Xie, Q. Li, A.R. Oganov, and H. Wang., Superconductivity of lithiumdoped hydrogen under high pressure., Acta Cryst C. vol. 70, pp. 104–111, 2014
Q.F. Zeng, A.R. Oganov, A.O. Lyakhov, C. Xie, X. Zhang, J. Zhang, Q. Zhu, B. Wei, I. Grigorenko, L. Zhang, and L. Cheng, Evolutionary search for new highk dielectric materials: methodology and applications to hafniabased oxides, Acta Cryst C., vol. 70, pp. 76–84, 2014
X.F Zhou, X. Dong, A.R. Oganov, Q. Zhu, Y. Tian and H.T. Wang, Semimetallic TwoDimensional Boron Allotrope with Massless Dirac Fermions, PRL., vol. 112, art. 085502, 2014
K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier, “Error Estimates for SolidState DensityFunctional Theory Predictions: An Overview by Means of the GroundState Elemental Crystals,” Crit. Rev. Solid State Mater. Sci., vol. 39, pp. 1–24, 2014 I. G. Batyrev, D. E. Taylor, G. A. Gazonas, and J. W. McCauley, “Density functional theory and evolution algorithm calculations of elastic properties of AlON,” J. Appl. Phys., vol. 115, 2014 V. Chauhan, A. Singh, C. Majumder, and P. Sen, “Structural, electronic and magnetic properties of binary transition metal aluminum clusters: absence of electronic shell structure,” J. PhysicsCondensed Matter, vol. 26, 2014 G. J. Finkelstein, P. K. Dera, S. Jahn, A. R. Oganov, C. M. Holl, Y. Meng, and T. S. Duffy, “Phase transitions and equation of state of forsterite to 90 GPa from singlecrystal Xray diffraction and molecular modeling,” Am. Mineral., vol. 99, pp. 35–43, 2014 R. Jalem, M. Nakayama, and T. Kasuga, “An efficient rulebased screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks,” J. Mater. Chem. A, vol. 2, pp. 720–734, 2014 D. Li, K. Bao, F. B. Tian, X. L. Jin, D. F. Duan, Z. He, B. B. Liu, and T. Cui, “Highpressure closepacked structure of boron,” Rsc Adv., vol. 4, pp. 203–207, 2014 P. ZaleskiEjgierd, “Highpressure formation and stabilization of binary iridium hydrides,” Phys. Chem. Chem. Phys., vol. 16, pp. 3220–3229, 2014
2013
A. O. Lyakhov, A. R. Oganov, H. T. Stokes, and Q. Zhu, “New developments in evolutionary structure prediction algorithm USPEX,” Comput. Phys. Commun., vol. 184, pp. 1172–1182, 2013 D. Benson, Y. Li, W. Luo, R. Ahuja, G. Svensson, and U. Haussermann, “Lithium and Calcium Carbides with Polymeric Carbon Structures,” Inorg. Chem., vol. 52, pp. 6402–6406, 2013 V. L. Solozhenko and O. O. Kurakevych, “Equilibrium pT Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis,” Sci. Rep., vol. 3, 2351, 2013 Q. Zhu, D. Y. Jung, A. R. Oganov, C. W. Glass, C. Gatti, and A. O. Lyakhov, “Stability of xenon oxides at high pressures,” Nat. Chem., vol. 5, pp. 61–65, 2013 Q. Zhu, A. R. Oganov, and A. O. Lyakhov, “Novel stable compounds in the MgO system under high pressure,” Phys. Chem. Chem. Phys., vol. 15, pp. 7696–7700, 2013 H. Xiao, Q. An, W. A. Goddard III, W.G. Liu, and S. V Zybin, “Formation of the N(NO)N(NO) polymer at high pressure and stabilization at ambient conditions,” Proc. Natl. Acad. Sci. U. S. A., vol. 110, pp. 5321–5325, 2013 G.R. Qian, X. Dong, X.F. Zhou, Y. Tian, A. R. Oganov, and H.T. Wang, “Variable cell nudged elastic band method for studying solidsolid structural phase transitions,” Comput. Phys. Commun., vol. 184, pp. 2111–2118, 2013 S. M. Sichkar and V. N. Antonov, “Electronic structure, phonon spectra and electronphonon interaction in ScB2,” Low Temp. Phys., vol. 39, pp. 595–601, 2013 M. Zhang, H. Liu, Y. Du, X. Zhang, Y. Wang, and Q. Li, “Orthorhombic C32: a novel superhard sp(3) carbon allotrope,” Phys. Chem. Chem. Phys., vol. 15, pp. 14120–14125, 2013 C. Gatti, “Challenging chemical concepts through charge density of molecules and crystals,” Phys. Scr., vol. 87, 2013 X. Cheng, W. Zhang, X.Q. Chen, H. Niu, P. Liu, K. Du, G. Liu, D. Li, H.M. Cheng, H. Ye, and Y. Li, “Interstitialboron solution strengthened WB3+x,” Appl. Phys. Lett., vol. 103, 2013 D. Selli, I. Baburin, S. Leoni, Z. Zhu, D. Tomanek, and G. Seifert, “Theoretical investigation of the electronic structure and quantum transport in the grapheneC(111) diamond surface system,” J. PhysicsCondensed Matter, vol. 25, 2013 S. Merlino, “Xray diffraction and the development of the mineral crystal chemistry,” Rend. LinceiScienze Fis. E Nat., vol. 24, pp. S33–S46, 2013 H.R. Liu, J.H. Yang, Y.Y. Zhang, S. Chen, A. Walsh, H. Xiang, X. Gong, and S.H. Wei, “Prediction of (TiO2)(x)(Cu2O)(y) alloys for efficient photoelectrochemical water splitting,” Phys. Chem. Chem. Phys., vol. 15, pp. 1778–1781, 2013 J.P. Brog, C.L. Chanez, A. Crochet, and K. M. Fromm, “Polymorphism, what it is and how to identify it: a systematic review,” Rsc Adv., vol. 3, pp. 16905–16931, 2013 C. He, L. Sun, C. Zhang, and J. Zhong, “Two viable threedimensional carbon semiconductors with an entirely sp(2) configuration,” Phys. Chem. Chem. Phys., vol. 15, pp. 680–684, 2013 M. Hu, Z. Zhao, F. Tian, A. R. Oganov, Q. Wang, M. Xiong, C. Fan, B. Wen, J. He, D. Yu, H.T. Wang, B. Xu, and Y. Tian, “Compressed carbon nanotubes: A family of new multifunctional carbon allotropes,” Sci. Rep., vol. 3, 1331, 2013 C. Lin, W. Cheng, Z. Luo, and G. Chai, “Evolutionary search for BiInS3 crystal structure and predicting its secondorder nonlinear optical property,” J. Solid State Chem., vol. 199, pp. 78–83, 2013 M. L. Fullarton, M. J. Qin, M. Robinson, N. A. Marks, D. J. M. King, E. Y. Kuo, G. R. Lumpkin, and S. C. Middleburgh, “Structure, properties and formation of PuCrO3 and PuAlO3 of relevance to doped nuclear fuels,” J. Mater. Chem. A, vol. 1, pp. 14633–14640, 2013 F. Bachhuber, J. Rothballer, T. Sohnel, and R. Weihrich, “Phase stabilities at a glance: Stability diagrams of nickel dipnictides,” J. Chem. Phys., vol. 139, 2013 M. Derzsi, A. Hermann, R. Hoffmann, and W. Grochala, “The Close Relationships between the Crystal Structures of MO and MSO4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO4,” Eur. J. Inorg. Chem., vol. 2013, pp. 5094–5102, 2013 M. S. Dyer, C. Collins, D. Hodgeman, P. A. Chater, A. Demont, S. Romani, R. Sayers, M. F. Thomas, J. B. Claridge, G. R. Darling, and M. J. Rosseinsky, “Computationally Assisted Identification of Functional Inorganic Materials,” Science (80. )., vol. 340, pp. 847–852, 2013 C. Z. Fan, J. Li, M. Hu, Z. S. Zhao, B. Xu, and J. L. He, “A novel layerstructured PtN2: Firstprinciples calculations,” J. Superhard Mater., vol. 35, pp. 339–349, 2013 Q. G. Han, W. K. Yang, P. W. Zhu, Q. C. Ban, N. Yan, and Q. Zhang, “Design and performance of tapered cubic anvil used for achieving higher pressure and larger sample cell,” Rev. Sci. Instrum., vol. 84, 2013 J. I. Insa, “Reformulating Table Salt Under Pressure,” Science (80. )., vol. 342, pp. 1459–1460, 2013 S. Jenkins, “Quantum topology phase diagrams for molecules, clusters, and solids,” Int. J. Quantum Chem., vol. 113, pp. 1603–1608, 2013 Y. A. Kvashnina, A. G. Kvashnin, and P. B. Sorokin, “Investigation of new superhard carbon allotropes with promising electronic properties,” J. Appl. Phys., vol. 114, 2013 Y. L. Li, W. Luo, X. J. Chen, Z. Zeng, H. Q. Lin, and R. Ahuja, “Formation of Nanofoam carbon and reemergence of Superconductivity in compressed CaC6,” Sci. Rep., vol. 3, 3331, 2013 M. Z. Miskin and H. M. Jaeger, “Adapting granular materials through artificial evolution,” Nat. Mater., vol. 12, pp. 326–331, 2013 K. Rijpstra, S. Cottenier, M. Waroquier, and V. Van Speybroeck, “Crystal structure prediction for supersaturated AZO: the case of Zn3Al2O6,” Crystengcomm, vol. 15, pp. 10440–10444, 2013 A. Salamat, A. L. Hector, P. Kroll, and P. F. McMillan, “Nitrogenrich transition metal nitrides,” Coord. Chem. Rev., vol. 257, pp. 2063–2072, 2013 T. Scheler, M. Marques, Z. Konopkova, C. L. Guillaume, R. T. Howie, and E. Gregoryanz, “HighPressure Synthesis and Characterization of Iridium Trihydride,” Phys. Rev. Lett., vol. 111, p. 5, 2013 V. Sharma, Q. Zhu, C. C. Wang, G. Pilania, A. R. Oganov, and R. Ramprasad, “Crystal structure predictions for novel polymeric capacitor dielectrics,” Abstr. Pap. Am. Chem. Soc., vol. 246, 2013 Q. F. Zeng, J. H. Peng, A. R. Oganov, Q. Zhu, C. W. Xie, X. D. Zhang, D. Dong, L. T. Zhang, and L. F. Cheng, “Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure,” Phys. Rev. B, vol. 88, 2013 W. W. Zhang, A. R. Oganov, A. F. Goncharov, Q. Zhu, S. E. Boulfelfel, A. O. Lyakhov, E. Stavrou, M. Somayazulu, V. B. Prakapenka, and Z. Konopkova, “Unexpected Stable Stoichiometries of Sodium Chlorides,” Science (80. )., vol. 342, pp. 1502–1505, 2013 H.M. Huang, Y.L. Li, and Z. Zeng, “Structural, elastic, and electronic properties of compressed ZnP2,” Phys. BCondensed Matter, vol. 419, pp. 112–115, 2013 Y.L. Li, W. Luo, Z. Zeng, H.Q. Lin, H.K. Mao, and R. Ahuja, “Pressureinduced superconductivity in CaC2,” Proc. Natl. Acad. Sci. U. S. A., vol. 110, pp. 9289–9294, 2013 A. R. Oganov, R. J. Hemley, R. M. Hazen, and A. P. Jones, “Structure, Bonding, and Mineralogy of Carbon at Extreme Conditions,” in Carbon in Earth, vol. 75, R. M. Hazen, A. P. Jones, and J. A. Baross, Eds. 2013, pp. 47–77 C.H. H. Hu, A. R. Oganov, Q. Zhu, G.R. R. Qian, G. Frapper, A. O. Lyakhov, and H.Y. Y. Zhou, “PressureInduced Stabilization and InsulatorSuperconductor Transition of BH,” Phys. Rev. Lett., vol. 110, 2013 Q. Zhu, L. Li, A. R. Oganov, and P. B. Allen, “Evolutionary method for predicting surface reconstructions with variable stoichiometry,” Phys. Rev. B, vol. 87, no. 19, p. 195317, May 2013
2012
H. Wang, J. S. Tse, K. Tanaka, T. Iitaka, and Y. Ma, “Superconductive sodalitelike clathrate calcium hydride at high pressures,” Proc. Natl. Acad. Sci., vol. 109, pp. 6463–6466, 2012.
Z. G. Bazhanova, A. R. Oganov, and O. Gianola, “FeC and FeH systems at pressures of the Earth’s inner core,” PhysicsUspekhi, vol. 55, pp. 489–497, 2012
R. L. Zhou and X. C. Zeng, “Polymorphic Phases of sp(3)Hybridized Carbon under Cold Compression,” J. Am. Chem. Soc., vol. 134, pp. 7530–7538, 2012.
S. E. Boulfelfel, Q. Zhu, and A. R. Oganov, “Novel sp(3) forms of carbon predicted by evolutionary metadynamics and analysis of their synthesizability using transition path sampling,” J. Superhard Mater., vol. 34, pp. 350–359, 2012
S. E. Boulfelfel, A. R. Oganov, and S. Leoni, “Understanding the nature of ‘superhard graphite’,” Sci. Rep., vol. 2, 471, 2012
Y. Chen, Q.M. Hu, and R. Yang, “Predicted Suppression of the Superconducting Transition of New HighPressure Yttrium Phases with Increasing Pressure from FirstPrinciples Calculations,” Phys. Rev. Lett., vol. 109, 2012
X. Huang, D. Li, F. Li, X. Jin, S. Jiang, W. Li, X. Yang, Q. Zhou, B. Zou, Q. Cui, B. Liu, and T. Cui, “Large Volume Collapse during PressureInduced Phase Transition in Lithium Amide,” J. Phys. Chem. C, vol. 116, pp. 9744–9749, 2012
R. Jalem, Y. Mochiduki, K. Nobuhara, M. Nakayama, and M. Nogami, “Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm,” Phys. Chem. Chem. Phys., vol. 14, pp. 13095–13100, 2012
Z.W. Ji, C.H. Hu, D.H. Wang, Y. Zhong, J. Yang, W.Q. Zhang, and H.Y. Zhou, “Mechanical properties and chemical bonding of the OsB system: A firstprinciples study,” Acta Mater., vol. 60, pp. 4208–4217, 2012
D. Li, K. Bao, F. Tian, Z. Zeng, Z. He, B. Liu, and T. Cui, “Lowest enthalpy polymorph of coldcompressed graphite phase,” Phys. Chem. Chem. Phys., vol. 14, pp. 4347–4350, 2012
Z. Li, F. Gao, and Z. Xu, “Strength, hardness, and lattice vibrations of Zcarbon and Wcarbon: Firstprinciples calculations,” Phys. Rev. B, vol. 85, 2012
C. Lin, W. Cheng, W. Zhang, H. Zhang, and Z. He, “Structural Predictions and Photophysical Simulations for Materials,” Prog. Chem., vol. 24, pp. 1185–1198, 2012
C.S. Lin, Z.Z. Luo, W.D. Cheng, H. Zhang, and W.L. Zhang, “Design of SHG materials with midinfrared transparency based on genetic engineering for Ba(2)BiInA(5) (A = Se, Te),” J. Mater. Chem., vol. 22, pp. 21713–21719, 2012
V. Mlinar, “Role of theory in the design of semiconducting nanostructures,” J. Mater. Chem., vol. 22, pp. 1724–1732, 2012
K. Muthukumar, R. Valenti, and H. O. Jeschke, “Simulation of structural and electronic properties of amorphous tungsten oxycarbides,” New J. Phys., vol. 14, 2012
K. Nakamura, S. Higuchi, and T. Ohnuma, “Firstprinciples investigation of pressureinduced phase transition in LiNbO3,” J. Appl. Phys., vol. 111, 2012
H. Niu, X.Q. Chen, S. Wang, D. Li, W. L. Mao, and Y. Li, “Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes,” Phys. Rev. Lett., vol. 108, 2012
J. Nylen, S. Konar, P. Lazor, D. Benson, and U. Haussermann, “Structural behavior of the acetylide carbides Li2C2 and CaC2 at high pressure,” J. Chem. Phys., vol. 137, 2012
M. Sassi, B. P. Uberuaga, C. R. Stanek, and N. A. Marks, “Transmutation in (SrF2)Sr90: A density functional theory study of phase stability in ZrF2,” Phys. Rev. B, vol. 85, 2012
Y. Shirako, H. Kojitani, A. R. Oganov, K. Fujino, H. Miura, D. Mori, Y. Inaguma, K. Yamaura, and M. Akaogi, “Crystal structure of CaRhO3 polymorph: Highpressure intermediate phase between perovskite and postperovskite,” Am. Mineral., vol. 97, pp. 159–163, 2012
L.C. Xu, R.Z. Wang, L.M. Liu, Y.P. Chen, X.L. Wei, H. Yan, and W.M. Lau, “Wurtzitetype CuInSe2 for highperformance solar cell absorber: ab initio exploration of the new phase structure,” J. Mater. Chem., vol. 22, pp. 21662–21666, 2012
L.C. Xu, R.Z. Wang, and H. Yan, “Order Structures of AlxGa1xN Alloys: FirstPrinciples Predictions,” J. Phys. Chem. C, vol. 116, pp. 1282–1285, 2012
P. ZaleskiEjgierd, V. Labet, T. A. Strobel, R. Hoffmann, and N. W. Ashcroft, “WHn under pressure,” J. PhysicsCondensed Matter, vol. 24, 2012
C. Zhang, X.J. Chen, and H.Q. Lin, “Phase transitions and electronphonon coupling in platinum hydride,” J. PhysicsCondensed Matter, vol. 24, 2012
Z. S. Zhao, X. F. Zhou, M. Hu, D. L. Yu, J. L. He, H. T. Wang, Y. J. Tian, and B. Xu, “Highpressure behaviors of carbon nanotubes,” J. Superhard Mater., vol. 34, pp. 371–385, 2012
Y. Zhong, H.Y. Zhou, C.H. Hu, D.H. Wang, and A. R. Oganov, “Theoretical Studies of HighPressure Phases, Electronic Structure, and Vibrational Properties of NaNH2,” J. Phys. Chem. C, vol. 116, pp. 8387–8393, 2012
Y. Zhong, H. Zhou, C. Hu, D. Wang, and G. Rao, “Pressureinduced structural transitions of LiNH2: A firstprinciple study,” J. Alloys Compd., vol. 544, pp. 129–133, 2012
X.F. Zhou, X. Dong, Z. Zhao, A. R. Oganov, Y. Tian, and H.T. Wang, “Highpressure phases of NaAlH4 from first principles,” Appl. Phys. Lett., vol. 100, 2012
X.F. Zhou, A. R. Oganov, G.R. Qian, and Q. Zhu, “FirstPrinciples Determination of the Structure of Magnesium Borohydride,” Phys. Rev. Lett., vol. 109, 2012
Q. Zhu, A. R. Oganov, C. W. Glass, and H. T. Stokes, “Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications,” Acta Crystallogr. Sect. BStructural Sci., vol. 68, pp. 215–226, 2012
Q. Zhu, A. R. Oganov, and A. O. Lyakhov, “Evolutionary metadynamics: a novel method to predict crystal structures,” Crystengcomm, vol. 14, pp. 3596–3601, 2012
Q. Zhu, Q. Zeng, and A. R. Oganov, “Systematic search for lowenthalpy sp(3) carbon allotropes using evolutionary metadynamics,” Phys. Rev. B, vol. 85, 2012
2011
G. Gao, H. Wang, A. Bergara, Y. Li, G. Liu, and Y. Ma, “Metallic and superconducting gallane under high pressure,” Phys. Rev. B, vol. 84, no. 6, p. 64118, 2011.
Z. Bakri and A. Zaoui, “Structural and mechanical properties of dolomite rock under high pressure conditions: A firstprinciples study,” Phys. Status Solidi BBasic Solid State Phys., vol. 248, pp. 1894–1900, 2011
A. Hu and F. Zhang, “A hydronitrogen solid: high pressure ab initio evolutionary structure searches,” J. PhysicsCondensed Matter, vol. 23, 2011
M. Khazaei, Y. Liang, M. S. Bahramy, F. Pichierri, K. Esfarjani, and Y. Kawazoe, “Highpressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties,” J. PhysicsCondensed Matter, vol. 23, 2011
M. D. King, T. N. Blanton, S. T. Misture, and T. M. Korter, “Prediction of the Unknown Crystal Structure of Creatine Using Fully Quantum Mechanical Methods,” Cryst. Growth Des., vol. 11, pp. 5733–5740, 2011
A. O. Lyakhov and A. R. Oganov, “Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2,” Phys. Rev. B, vol. 84, 2011
P. Macchi, “On the Nature of Chemical Bonding in gammaBoron,” J. Superhard Mater., vol. 33, pp. 380–387, 2011
W. D. Mattson and R. Balu, “Shockinduced behavior of cubic gauche polymeric nitrogen,” Phys. Rev. B, vol. 83, 2011
M. Mihalkovic, M. Widom, and C. L. Henley, “Cellconstrained meltquench simulation of dAlCoNi: Nirich versus Corich structures,” Philos. Mag., vol. 91, pp. 2557–2566, 2011
A. R. Oganov, V. L. Solozhenko, C. Gatti, O. O. Kurakevych, and Y. Le Godec, “The HighPressure Phase of Boron, gammaB28: Disputes and Conclusions of 5 Years after Discovery,” J. Superhard Mater., vol. 33, pp. 363–379, 2011
A. R. Oganov, A. O. Lyakhov, and M. Valle, “How Evolutionary Crystal Structure Prediction Worksand Why,” Acc. Chem. Res., vol. 44, pp. 227–237, 2011
V. Pistara, A. Rescifina, F. Punzo, G. Greco, V. Barbera, and A. Corsaro, “Design, Synthesis, Molecular Docking and Crystal Structure Prediction of New Azasugar Analogues of aGlucosidase Inhibitors,” European J. Org. Chem., pp. 7278–7287, 2011
B. Rousseau, Y. Xie, Y. Ma, and A. Bergara, “Exotic high pressure behavior of light alkali metals, lithium and sodium,” Eur. Phys. J. B, vol. 81, pp. 1–14, 2011
D. Selli, I. A. Baburin, R. Martonak, and S. Leoni, “Superhard sp(3) carbon allotropes with odd and even ring topologies,” Phys. Rev. B, vol. 84, 2011
K. Wang, J. Du, X. Kong, X. Zeng, J. Zou, Z. Li, and Z. Wu, “Ab initio and thermodynamic investigation on the CaH system,” Int. J. Hydrogen Energy, vol. 36, pp. 13632–13639, 2011
X.D. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov, and A. O. Lyakhov, “Graphane sheets and crystals under pressure,” Proc. Natl. Acad. Sci. U. S. A., vol. 108, pp. 6833–6837, 2011
X.D. Wen, R. Hoffmann, and N. W. Ashcroft, “Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase,” J. Am. Chem. Soc., vol. 133, pp. 9023–9035, 2011
X. Wu, M. Mookherjee, T. Gu, and S. Qin, “Elasticity and anisotropy of ironnickel phosphides at high pressures,” Geophys. Res. Lett., vol. 38, 2011
P. ZeleskiEjgierd, R. Hoffmann, and N. W. Ashcroft, “High Pressure Stabilization and Emergent Forms of PbH4,” Phys. Rev. Lett., vol. 107, 2011
Z. Zhao, B. Xu, L.M. Wang, X.F. Zhou, J. He, Z. Liu, H.T. Wang, and Y. Tian, “Three Dimensional CarbonNanotube Polymers,” ACS Nano, vol. 5, pp. 7226–7234, 2011
Z. Zhao, X.F. Zhou, L.M. Wang, B. Xu, J. He, Z. Liu, H.T. Wang, and Y. Tian, “Universal Phase Transitions of B1Structured Stoichiometric Transition Metal Carbides,” Inorg. Chem., vol. 50, pp. 9266–9272, 2011
X.F. Zhou, A. R. Oganov, X. Dong, L. Zhang, Y. Tian, and H.T. Wang, “Superconducting highpressure phase of platinum hydride from first principles,” Phys. Rev. B, vol. 84, 2011
Q. Zhu, A. R. Oganov, M. A. Salvado, P. Pertierra, and A. O. Lyakhov, “Denser than diamond: Ab initio search for superdense carbon allotropes,” Phys. Rev. B, vol. 83, 2011
2010
P. Li, G. Gao, Y. Wang, and Y. Ma, “Crystal Structures and Exotic Behavior of Magnesium under Pressure,” J. Phys. Chem. C, vol. 114, no. 49, pp. 21745–21749, 2010.
A. B. Belonoshko and A. Rosengren, “Ab Initio Study of Water Interaction with a Cu Surface,” Langmuir, vol. 26, pp. 16267–16270, 2010
X.Q. Chen, C. L. Fu, and C. Franchini, “Polymeric forms of carbon in dense lithium carbide,” J. PhysicsCondensed Matter, vol. 22, 2010
A. Collins, C. C. Wilson, and C. J. Gilmore, “Can cluster analysis assist crystal structure prediction? Intermolecular interactions between carboxylates, pyridine and pyrimidine heterocycles,” Crystengcomm, vol. 12, pp. 810–816, 2010
J. Feng, R. Hoffmann, and N. W. Ashcroft, “Doublediamond NaAl via pressure: Understanding structure through Jones zone activation,” J. Chem. Phys., vol. 132, 2010
S. Fortuna and A. Troisi, “AgentBased Modeling for the 2D Molecular SelfOrganization of Realistic Molecules,” J. Phys. Chem. B, vol. 114, pp. 10151–10159, 2010
G. Gao, A. R. Oganov, P. Li, Z. Li, H. Wang, T. Cui, Y. Ma, A. Bergara, A. O. Lyakhov, T. Iitaka, and G. Zou, “Highpressure crystal structures and superconductivity of Stannane (SnH4),” Proc. Natl. Acad. Sci. U. S. A., vol. 107, pp. 1317–1320, 2010
G. Gao, A. R. Oganov, Y. Ma, H. Wang, P. Li, Y. Li, T. Iitaka, and G. Zou, “Dissociation of methane under high pressure,” J. Chem. Phys., vol. 133, 2010
J. Hafner, “A joint effort with lasting impact,” Nat. Mater., vol. 9, pp. 690–692, 2010
R. M. Hazen and N. Eldredge, “Themes and Variations in Complex Systems,” Elements, vol. 6, pp. 43–46, 2010
Q. Li, H. Wang, and Y. M. Ma, “Predicting New Superhard Phases,” J. Superhard Mater., vol. 32, pp. 192–204, 2010
Y. Li, G. Gao, Q. Li, Y. Ma, and G. Zou, “Orientationally disordered H2 in the highpressure van der Waals compound SiH4(H2)(2),” Phys. Rev. B, vol. 82, 2010
Y. Li, G. Gao, Y. Xie, Y. Ma, T. Cui, and G. Zou, “Superconductivity at similar to 100 K in dense SiH4(H2)(2) predicted by first principles,” Proc. Natl. Acad. Sci. U. S. A., vol. 107, pp. 15708–15711, 2010
A. O. Lyakhov, A. R. Oganov, and M. Valle, “How to predict very large and complex crystal structures,” Comput. Phys. Commun., vol. 181, pp. 1623–1632, 2010
A. R. Oganov and A. O. Lyakhov, “Towards the Theory of Hardness of Materials,” J. Superhard Mater., vol. 32, pp. 143–147, 2010
A. R. Oganov, Y. Ma, A. O. Lyakhov, M. Valle, and C. Gatti, “Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials,” in in Theoretical and Computational Methods in Mineral Physics: Geophysical Applications, vol. 71, R. Wentzcovitch and L. Stixrude, Eds. 2010, pp. 271–298
A. R. Oganov, Y. Ma, Y. Xu, I. Errea, A. Bergara, and A. O. Lyakhov, “Exotic behavior and crystal structures of calcium under pressure,” Proc. Natl. Acad. Sci. U. S. A., vol. 107, pp. 7646–7651, 2010
M. Valle and A. R. Oganov, “Crystal fingerprint space  a novel paradigm for studying crystalstructure sets,” Acta Crystallogr. Sect. A, vol. 66, pp. 507–517, 2010
X.D. Wen, T. J. Cahill, N. M. Gerovac, M. J. Bucknum, and R. Hoffmann, “Playing the Quantum Chemical Slot Machine: An Exploration of ABX(2) Compounds,” Inorg. Chem., vol. 49, pp. 249–260, 2010
B.R. Wu, Z.Q. Huang, W.S. Su, Y.Y. Hsieh, and F.C. Chuang, “Atomic structure and mechanical properties of BC2N superlattice,” Diam. Relat. Mater., vol. 19, pp. 1341–1347, 2010
Y. Xia, Q. Li, and Y. Ma, “Novel superhard polymorphs of Be3N2 predicted by firstprinciples,” Comput. Mater. Sci., vol. 49, pp. S76–S79, 2010
H. J. Xiang, S.H. Wei, and X. G. Gong, “Structural motifs in oxidized graphene: A genetic algorithm study based on density functional theory,” Phys. Rev. B, vol. 82, 2010
Y. Xie, A. R. Oganov, and Y. Ma, “Novel High Pressure Structures and Superconductivity of CaLi2,” Phys. Rev. Lett., vol. 104, 2010
J. Yang, A. Sudik, C. Wolverton, and D. J. Siegel, “High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery,” Chem. Soc. Rev., vol. 39, pp. 656–675, 2010
Y. Yao and D. D. Klug, “Consecutive Peierls distortions and highpressure phase transitions in YH3,” Phys. Rev. B, vol. 81, 2010
F. Zhang and A. R. Oganov, “Iron silicides at pressures of the Earth’s inner core,” Geophys. Res. Lett., vol. 37, 2010
L. Zhang, Y. Wang, X. Zhang, and Y. Ma, “Highpressure phase transitions of solid HF, HCl, and HBr: An ab initio evolutionary study,” Phys. Rev. B, vol. 82, 2010
M. Zhang, H. Wang, H. Wang, T. Cui, and Y. Ma, “Structural Modifications and Mechanical Properties of Molybdenum Borides from First Principles,” J. Phys. Chem. C, vol. 114, pp. 6722–6725, 2010
M. Zhang, H. Wang, H. Wang, X. Zhang, T. Iitaka, and Y. Ma, “FirstPrinciples Prediction on the HighPressure Structures of Transition Metal Diborides (TMB2, TM = Sc, Ti, Y, Zr),” Inorg. Chem., vol. 49, pp. 6859–6864, 2010
X. Zhang and A. Zunger, “Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in LiCs at High Pressures,” Phys. Rev. Lett., vol. 104, 2010
2009
R. M. Hazen, The emergence of patterning in life's origin and evolution, Int. J. Dev. Biol., vol. 53, pp. 683–692, 2009
C.H. Hu, A. R. Oganov, A. O. Lyakhov, H.Y. Zhou, and J. Hafner, “Insulating states of LiBeH3 under extreme compression,” Phys. Rev. B, vol. 79, 2009
Q. Li, Y. Ma, A. R. Oganov, H. Wang, H. Wang, Y. Xu, T. Cui, H.K. Mao, and G. Zou, “Superhard Monoclinic Polymorph of Carbon,” Phys. Rev. Lett., vol. 102, 2009
Q. Li, M. Wang, A. R. Oganov, T. Cui, Y. Ma, and G. Zou, “Rhombohedral superhard structure of BC2N,” J. Appl. Phys., vol. 105, 2009
Y. Li, H. Wang, Q. Li, Y. Ma, T. Cui, and G. Zou, “Twofold Coordinated GroundState and Eightfold HighPressure Phases of Heavy Transition Metal Nitrides MN2 (M = Os, Ir, Ru, and Rh),” Inorg. Chem., vol. 48, pp. 9904–9909, 2009
Y. Ma, M. Eremets, A. R. Oganov, Y. Xie, I. Trojan, S. Medvedev, A. O. Lyakhov, M. Valle, and V. Prakapenka, “Transparent dense sodium,” Nature, vol. 458, pp. 182–U3, 2009
Y. Ma, A. R. Oganov, Z. Li, Y. Xie, and J. Kotakoski, “Novel High Pressure Structures of Polymeric Nitrogen,” Phys. Rev. Lett., vol. 102, 2009
Y. Ma, Y. Wang, and A. R. Oganov, “Absence of superconductivity in the highpressure polymorph of MgB2,” Phys. Rev. B, vol. 79, 2009
M. MartinezCanales, A. R. Oganov, Y. Ma, Y. Yan, A. O. Lyakhov, and A. Bergara, “Novel Structures and Superconductivity of Silane under Pressure,” Phys. Rev. Lett., vol. 102, 2009
A. R. Oganov and V. L. Solozhenko, “Boron: a Hunt for Superhard Polymorphs,” J. Superhard Mater., vol. 31, pp. 285–291, 2009
A. R. Oganov, J. Chen, C. Gatti, Y. Ma, Y. Ma, C. W. Glass, Z. Liu, T. Yu, O. O. Kurakevych, and V. L. Solozhenko, “Ionic highpressure form of elemental boron,” Nature, vol. 457, pp. 863–867, 2009
A. R. Oganov and M. Valle, “How to quantify energy landscapes of solids,” J. Chem. Phys., vol. 130, 2009
S. E. Schoenborn, S. Goedecker, S. Roy, and A. R. Oganov, “The performance of minima hopping and evolutionary algorithms for cluster structure prediction,” J. Chem. Phys., vol. 130, 2009
J. Sun, D. D. Klug, and R. Martonak, “Structural transformations in carbon under extreme pressure: Beyond diamond,” J. Chem. Phys., vol. 130, 2009
J. S. Tse, “SOLIDSTATE CHEMISTRY Boron charged under pressure,” Nature, vol. 457, pp. 800–801, 2009
P. Vajeeston, P. Ravindran, and H. Fjellvag, “Predicting New Materials for Hydrogen Storage Application,” Materials (Basel)., vol. 2, pp. 2296–2318, 2009
H. Wang, Q. Li, Y. Li, Y. Xu, T. Cui, A. R. Oganov, and Y. Ma, “Ultraincompressible phases of tungsten dinitride predicted from first principles,” Phys. Rev. B, vol. 79, 2009
H. Wang, Q. Li, Y. Wang, G. Gao, and Y. Ma, “Highpressure polymorphs of Li2BeH4 predicted by firstprinciples calculations,” J. PhysicsCondensed Matter, vol. 21, 2009
X.D. Wen, T. J. Cahill, R. Hoffmann, and A. Miura, “Tuning of MetalMetal Bonding by Counterion Size in Hypothetical AeTiO(2) Compounds,” J. Am. Chem. Soc., vol. 131, p. 14632–+, 2009
Y. Xu, J. S. Tse, A. R. Oganov, T. Cui, H. Wang, Y. Ma, and G. Zou, “Superconducting highpressure phase of cesium iodide,” Phys. Rev. B, vol. 79, 2009
E. Zurek, R. Hoffmann, N. W. Ashcroft, A. R. Oganov, and A. O. Lyakhov, “A little bit of lithium does a lot for hydrogen,” Proc. Natl. Acad. Sci. U. S. A., vol. 106, pp. 17640–17643, 2009
2008
D. Errandonea and F. Javier Manjon, “Pressure effects on the structural and electronic properties of ABX(4) scintillating crystals,” Prog. Mater. Sci., vol. 53, pp. 711–773, 2008
G. Gao, A. R. Oganov, A. Bergara, M. MartinezCanales, T. Cui, T. Iitaka, Y. Ma, and G. Zou, “Superconducting high pressure phase of germane,” Phys. Rev. Lett., vol. 101, 2008
J. Hafner, “Abinitio simulations of materials using VASP: Densityfunctional theory and beyond,” J. Comput. Chem., vol. 29, pp. 2044–2078, 2008
L. G. Hector Jr. and J. F. Herbst, “Density functional theory for hydrogen storage materials: successes and opportunities,” J. PhysicsCondensed Matter, vol. 20, 2008
C.H. Hu, A. R. Oganov, Y. M. Wang, H. Y. Zhou, A. Lyakhov, and J. Hafner, “Crystal structure prediction of LiBeH3 using ab initio totalenergy calculations and evolutionary simulations,” J. Chem. Phys., vol. 129, 2008
J. Kotakoski and K. Albe, “Firstprinciples calculations on solid nitrogen: A comparative study of highpressure phases,” Phys. Rev. B, vol. 77, 2008
Y. Ma, A. R. Oganov, and Y. Xie, “Highpressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm,” Phys. Rev. B, vol. 78, 2008
A. R. Oganov and C. W. Glass, “Evolutionary crystal structure prediction as a tool in materials design,” J. PhysicsCondensed Matter, vol. 20, 2008
A. R. Oganov, S. Ono, Y. Ma, C. W. Glass, and A. Garcia, “Novel highpressure structures of MgCO3, CaCO3 and CO2 and their role in Earth’s lower mantle,” Earth Planet. Sci. Lett., vol. 273, pp. 38–47, 2008
S. Ono, A. R. Oganov, J. P. Brodholt, L. Vocadlo, I. G. Wood, A. Lyakhov, C. W. Glass, A. S. Cote, and G. D. Price, “Highpressure phase transformations of FeS: Novel phases at conditions of planetary cores,” Earth Planet. Sci. Lett., vol. 272, pp. 481–487, 2008
V. L. Solozhenko, O. O. Kurakevych, and A. R. Oganov, “On the hardness of a new boron phase, orthorhombic gammaB28,” J. Superhard Mater., vol. 30, pp. 428–429, 2008
2007
H. Cartwright, “Development and Uses of Artificial Intelligence in Chemistry, in Reviews in Computational Chemistry, Vol 25, vol. 25, K. B. Lipkowitz and T. R. Cundari, Eds. 2007, pp. 349–389
G. R. Desiraju, “Crystal engineering: A holistic view,” Angew. ChemieInternational Ed., vol. 46, pp. 8342–8356, 2007
Y. Ma, A. R. Oganov, and C. W. Glass, Structure of the metallic zetaphase of oxygen and isosymmetric nature of the epsilonzeta phase transition: Ab initio simulations, Phys. Rev. B, vol. 76, 2007
R. Martonak, A. R. Oganov, and C. W. Glass, “Crystal structure prediction and simulations of structural transformations: metadynamics and evolutionary algorithms, Phase Transitions, vol. 80, pp. 277298, 2007
2006
S. L. Chaplot and K. R. Rao, “Crystal structure prediction  evolutionary or revolutionary crystallography?,” Curr. Sci., vol. 91, pp. 1448–1450, 2006
C. W. Glass, A. R. Oganov, and N. Hansen, “USPEX  Evolutionary crystal structure prediction,” Comput. Phys. Commun., vol. 175, pp. 713–720, 2006
A. R. Oganov, C. W. Glass, S. Ono. Highpressure phases of CaCO3: crystal structure prediction and experiment. Earth Planet. Sci. Lett. vol. 241, pp. 95103, 2006
A. R. Oganov, C. W. Glass, Crystal structure prediction using ab initio evolutionary algorithms: principles and applications. J. Chem. Phys. vol. 124, pp. 244704 2006
